structure_factors

anri.crystal.structure_factors(structure, hkl, wavelength)

Compute |F|^2 of reflections of a structure, with Debye-Waller factors and anomalous dispersion.

Uses Dans_Diffraction’s X-ray scattering with dispersion (f’, f’’) at this wavelength. Warns if the structure has no isotropic thermal factors, as there is then no Debye-Waller attenuation.

Parameters:

• structure (Crystal) – e.g. Dans_Diffraction.Crystal("Fe.cif")

• hkl (Array | ndarray | bool | number | bool | int | float | complex) – [N, 3] reflections

• wavelength (float) – Angstrom

Returns:

np.ndarray – [N] |F|^2, in Dans_Diffraction’s units (relative)